Computational Chemistry Studies on CO₂ Chemical Absorption Technique: Challenge on Energy and Environmental Issue

Abstract

Chemical absorption of CO₂ employing alkanolamines is currently considered to be the most promising approach for CO₂ emission reduction from power plants. Extensive efforts have been devoted by experimental and theoretical researchers in the development of amine solutions, with the main purpose of reducing the energy cost of solvent regeneration. In the present Commentary, we show how theoretical calculations have been utilized in the analysis of the amine-CO₂ reaction mechanism. Theoretical studies with quantum chemistry calculations and ab initio molecular dynamics are mainly focused on.

Illustration of the chemical absorption process using amines as CO₂ absorber.